4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C48H60N4O8S — CID 118949477

IUPAC4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
InChIInChI=1S/C48H60N4O8S/c1-8-17-42(53)60-41(45-50-39(28-61-45)44(54)49-33(24-31(6)47(56)57)25-32-18-11-10-12-19-32)26-40(29(3)4)52(7)46(55)43(30(5)9-2)51-48(58)59-27-38-36-22-15-13-20-34(36)35-21-14-16-23-37(35)38/h10-16,18-23,28-31,33,38,40-41,43H,8-9,17,24-27H2,1-7H3,(H,49,54)(H,51,58)(H,56,57)/t30-,31?,33?,40+,41+,43-/m0/s1
InChIKeyKNTHPGMEXGVMST-FNFFLNEJSA-N
MW853.10 g/mol
LogP8.81
Rot. Bonds21

About 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 118949477) has the molecular formula C48H60N4O8S and a molecular weight of 853.10 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID118949477
Molecular FormulaC48H60N4O8S
Molecular Weight853.10 g/mol
Exact Mass852.41
IUPAC Name4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
InChIInChI=1S/C48H60N4O8S/c1-8-17-42(53)60-41(45-50-39(28-61-45)44(54)49-33(24-31(6)47(56)57)25-32-18-11-10-12-19-32)26-40(29(3)4)52(7)46(55)43(30(5)9-2)51-48(58)59-27-38-36-22-15-13-20-34(36)35-21-14-16-23-37(35)38/h10-16,18-23,28-31,33,38,40-41,43H,8-9,17,24-27H2,1-7H3,(H,49,54)(H,51,58)(H,56,57)/t30-,31?,33?,40+,41+,43-/m0/s1
InChIKeyKNTHPGMEXGVMST-FNFFLNEJSA-N
XLogP8.81
TPSA164.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.10
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Related Compounds

4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137407091
4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949908
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 132500038
4-[[2-[1-butanoyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 169493684
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 175981103
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130382834
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
4-[[2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134540309
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 130364552
methyl 2-[[3-[(1S)-1-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]-2-methyloxirane-2-carbonyl]amino]acetate
CID 129195224
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 118949477) is 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1.
What is the InChIKey of 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is KNTHPGMEXGVMST-FNFFLNEJSA-N. The full InChI is InChI=1S/C48H60N4O8S/c1-8-17-42(53)60-41(45-50-39(28-61-45)44(54)49-33(24-31(6)47(56)57)25-32-18-11-10-12-19-32)26-40(29(3)4)52(7)46(55)43(30(5)9-2)51-48(58)59-27-38-36-22-15-13-20-34(36)35-21-14-16-23-37(35)38/h10-16,18-23,28-31,33,38,40-41,43H,8-9,17,24-27H2,1-7H3,(H,49,54)(H,51,58)(H,56,57)/t30-,31?,33?,40+,41+,43-/m0/s1.
What are the key properties of 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 853.10 g/mol, XLogP of 8.81, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 118949477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).